methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate

C15H9F6NO3 — CID 134633979

IUPACmethyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H9F6NO3/c1-24-13(23)11-6-9(14(16,17)18)7-22-12(11)8-2-4-10(5-3-8)25-15(19,20)21/h2-7H,1H3
InChIKeyLXOHVUNUHNJJNT-UHFFFAOYSA-N
MW365.23 g/mol
LogP4.45
Rot. Bonds3

About methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 134633979) has the molecular formula C15H9F6NO3 and a molecular weight of 365.23 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID134633979
Molecular FormulaC15H9F6NO3
Molecular Weight365.23 g/mol
Exact Mass365.05
IUPAC Namemethyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H9F6NO3/c1-24-13(23)11-6-9(14(16,17)18)7-22-12(11)8-2-4-10(5-3-8)25-15(19,20)21/h2-7H,1H3
InChIKeyLXOHVUNUHNJJNT-UHFFFAOYSA-N
XLogP4.45
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 172909581
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
2-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 172909577
methyl 2-(4-methoxy-N-methylanilino)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 122505030
ethane;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850074
methyl 5-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134635369
methyl 2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134633977
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635398
2-(3,5-dimethoxyphenyl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 172909587
methyl 2-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634404
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 134633979) is methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is LXOHVUNUHNJJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6NO3/c1-24-13(23)11-6-9(14(16,17)18)7-22-12(11)8-2-4-10(5-3-8)25-15(19,20)21/h2-7H,1H3.
What are the key properties of methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134633979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).